Creating Singularity *sif Image and Container using vasp-5.4.4 program

Hello Sir/Madam,

I have been working on Eduline Bilisim Company which provides installation and support HPC (High Performance Computing) projects and cluster systems. Eduline Bilisim Company is an ELITE Partner with NVIDIA.
When we setup some scientific application that is services our customer, we want to using container images to facilitate the installation of our systems. At this stage, we have been trying vasp( Vienna Ab initio Simulation Package) program to compile without gpu to convert singularity file. We are using a singularity file which is provides us from intel one api 2021 and ubuntu-18.04 OS.

We encountered the following issue when we run the “singularity build vasp-5.4.4.sif singularity.def” command


#copyright (c) 2020 Intel Corporation.

SPDX-License-Identifier: BSD-3-Clause

Bootstrap: docker
From: intel/oneapi-hpckit:devel-ubuntu18.04

vasp.5.4.4.tar.gz /apps/software/vasp/

apt-get install -y rsync
bash -c “cd /apps/software/vasp/
&& tar xf vasp.5.4.4.tar.gz --strip-components 1
&& cd /apps/software/vasp/vasp.5.4.4
&& make std
&& rm -rf src/ build/ arch/”


Command: “singularity build vasp-5.4.4.sif singularity.def”
Singularity version: 3.6.4

Error 1:

Processing triggers for libc-bin (2.27-3ubuntu1.4) …

  • bash -c cd /apps/software/vasp/ && tar xf vasp.5.4.4.tar.gz --strip-components 1 && cd /apps/software/vasp/vasp.5.4.4 && make std && rm -rf src/ build/ arch/
    bash: line 0: cd: /apps/software/vasp/vasp.5.4.4: No such file or directory
    FATAL: While performing build: while running engine: exit status 1

Error 2:

  • tar xf vasp.5.4.4.tar.gz --strip-components 1
    tar: vasp.5.4.4.tar.gz: Cannot open: No such file or directory
    tar: Error is not recoverable: exiting now

Could you please help us about this problem that is how we should arrange this singularity file ?

Kind Regards.